(2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid

C20H29NO5 — CID 175696183

IUPAC(2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid
SMILESCCCCOc1ccc(C=CC(=O)N[C@@H](CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C20H29NO5/c1-5-6-11-26-17-9-7-15(13-18(17)25-4)8-10-19(22)21-16(20(23)24)12-14(2)3/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyXQADOVGHFDREAP-INIZCTEOSA-N
MW363.45 g/mol
LogP3.50
Rot. Bonds11

About (2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid

(2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid (PubChem CID 175696183) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is (2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid
PubChem CID175696183
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name(2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid
SMILESCCCCOc1ccc(C=CC(=O)N[C@@H](CC(C)C)C(=O)O)cc1OC
InChIInChI=1S/C20H29NO5/c1-5-6-11-26-17-9-7-15(13-18(17)25-4)8-10-19(22)21-16(20(23)24)12-14(2)3/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyXQADOVGHFDREAP-INIZCTEOSA-N
XLogP3.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 78770033
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 102534548
3-(3-methoxy-4-propoxyphenyl)-N-(3-methylbutan-2-yl)prop-2-enamide
CID 76859005
(E)-N-butan-2-yl-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172071
3-(3-methoxy-4-pentoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4174981
2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102535095
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid (CID 175696183) is (2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid is CCCCOc1ccc(C=CC(=O)N[C@@H](CC(C)C)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid?
The InChIKey is XQADOVGHFDREAP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29NO5/c1-5-6-11-26-17-9-7-15(13-18(17)25-4)8-10-19(22)21-16(20(23)24)12-14(2)3/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H,21,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid?
(2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid has a molecular weight of 363.45 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 175696183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).